N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

C11H11ClN4O — CID 2526628

IUPACN-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4O/c12-10-3-1-9(2-4-10)5-14-11(17)6-16-8-13-7-15-16/h1-4,7-8H,5-6H2,(H,14,17)
InChIKeyJHRGCGMEEYLJIT-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.25
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 2526628) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID2526628
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4O/c12-10-3-1-9(2-4-10)5-14-11(17)6-16-8-13-7-15-16/h1-4,7-8H,5-6H2,(H,14,17)
InChIKeyJHRGCGMEEYLJIT-UHFFFAOYSA-N
XLogP1.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 2526628) is N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is JHRGCGMEEYLJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-10-3-1-9(2-4-10)5-14-11(17)6-16-8-13-7-15-16/h1-4,7-8H,5-6H2,(H,14,17).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 250.69 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 2526628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).